9CCB

X-ray crystal structure of methyl-coenzyme M reductase glutamine methylase (MgmA) from Methanothermobacter marburgensis with hydroxycobalamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	48.700, 72.143, 114.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.930 - 2.080
R-factor	0.2029
Rwork	0.198
R-free	0.24970
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.538
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.21.1_5286)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.080	5.700	2.080
Rmerge	0.078	0.024	0.603
Rmeas	0.089	0.027	0.688
Rpim	0.040	0.012	0.322
Number of reflections	30506	1167	1162
<I/σ(I)>	8.2
Completeness [%]	89.2	84.1	93
Redundancy	3.7	3.7	3.5
CC(1/2)	0.997	0.997	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M Calcium Chloride, 20% (w/v) PEG 3350, and 5 mM SAH